MMsINC Database Search


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MMsINC code: MMs03165775

Type: Ionized
Formula: C₁₅H₁₃ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccc(O)cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H14ClNO5S/c16-11-3-7-13(8-4-11)23(21,22)17-14(15(19)20)9-10-1-5-12(18)6-2-10/h1-8,14,17-18H,9H2,(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.593 kcal/mol

Physical Properties
Molecular Weight: 354.79 g/mol	logS: -3.68086	SlogP: 0.68507	Reactive groups: 0

Topological Properties
Globularity: 0.155122	Sterimol/B1: 3.26939	Sterimol/B2: 4.02932	Sterimol/B3: 5.37351
Sterimol/B4: 5.40304	Sterimol/L: 15.7477

Surface and Volume Properties
Accessible surface: 540.032	Positive charged surface: 226.635	Negative charged surface: 313.398	Volume: 293.875
Hydrophobic surface: 362.773	Hydrophilic surface: 177.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03165774
PUBCHEM-ZINC04749210